(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C26H34O2 — CID 124897260

IUPAC(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccccc1)[C@H]2O
InChIInChI=1S/C26H34O2/c1-25-12-10-20(27)16-19(25)8-9-21-22(25)11-13-26(2)23(21)15-18(24(26)28)14-17-6-4-3-5-7-17/h3-8,14,20-24,27-28H,9-13,15-16H2,1-2H3/b18-14-/t20-,21-,22+,23+,24+,25-,26-/m0/s1
InChIKeyUJAGXNQAAJDDLR-PKTQGPFMSA-N
MW378.56 g/mol
LogP5.36
Rot. Bonds1

About (3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 124897260) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is (3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID124897260
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccccc1)[C@H]2O
InChIInChI=1S/C26H34O2/c1-25-12-10-20(27)16-19(25)8-9-21-22(25)11-13-26(2)23(21)15-18(24(26)28)14-17-6-4-3-5-7-17/h3-8,14,20-24,27-28H,9-13,15-16H2,1-2H3/b18-14-/t20-,21-,22+,23+,24+,25-,26-/m0/s1
InChIKeyUJAGXNQAAJDDLR-PKTQGPFMSA-N
XLogP5.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3R,8S,9R,10R,13S,14R,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124711725
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124772222
(3S,8S,9R,10R,13R,14R,16Z,17R)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897843
(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70694226
(3R,8R,9R,10R,13S,14R,16Z,17R)-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11878615
(3R,8R,9R,10R,13S,14S,16E,17R)-10,13-dimethyl-16-[(5-methylfuran-2-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11878618
(3R,8R,9S,10R,13S,14S,16E,17R)-16-[(2,4-dichlorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99602044
(3S,8S,9R,10R,13R,14R)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 162812749
(3S,8R,9R,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11897752
(3S,8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 118453840
(3S,8S,9R,10R,13R,14R,16E,17R)-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124903011
(16Z)-10,13-dimethyl-16-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 19580594

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 124897260) is (3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccccc1)[C@H]2O.
What is the InChIKey of (3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is UJAGXNQAAJDDLR-PKTQGPFMSA-N. The full InChI is InChI=1S/C26H34O2/c1-25-12-10-20(27)16-19(25)8-9-21-22(25)11-13-26(2)23(21)15-18(24(26)28)14-17-6-4-3-5-7-17/h3-8,14,20-24,27-28H,9-13,15-16H2,1-2H3/b18-14-/t20-,21-,22+,23+,24+,25-,26-/m0/s1.
What are the key properties of (3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 378.56 g/mol, XLogP of 5.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 124897260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).